[DFTB-Plus-User] Fermi level search did not converge

[Bálint Aradi]

Dear Toufik,

without knowing your system, it is impossible to give specific advices.
However, not convering Fermi-level (which almost never happens) is
usually a sign for an unphysical system.

As for 700 K being very high: It depends on your system. For metallic
system is normal to take high temperatures and/or a lot of k-points...

  Best regards,

  Bálint


On 2/10/22 9:30 AM, toufik esssakhri wrote:
> Dear all,
> 
> Calculations did not converge and I am getting the following warning
> "Fermi level search did not converge"
> I increased the filling temperature to 700K which seems to me very high
> How to get convergence with better "realistic" conditions?
> 
> Best regards
> Toufik
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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